5-[[4-(azepan-1-ylsulfonyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

C19H24N2O6S — CID 17138415

IUPAC5-[[4-(azepan-1-ylsulfonyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=CNc2ccc(S(=O)(=O)N3CCCCCC3)cc2)C(=O)O1
InChIInChI=1S/C19H24N2O6S/c1-19(2)26-17(22)16(18(23)27-19)13-20-14-7-9-15(10-8-14)28(24,25)21-11-5-3-4-6-12-21/h7-10,13,20H,3-6,11-12H2,1-2H3
InChIKeyXKPCGIFRHDVGRF-UHFFFAOYSA-N
MW408.48 g/mol
LogP2.38
Rot. Bonds4

About 5-[[4-(azepan-1-ylsulfonyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

5-[[4-(azepan-1-ylsulfonyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 17138415) has the molecular formula C19H24N2O6S and a molecular weight of 408.48 g/mol. Its IUPAC name is 5-[[4-(azepan-1-ylsulfonyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[[4-(azepan-1-ylsulfonyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID17138415
Molecular FormulaC19H24N2O6S
Molecular Weight408.48 g/mol
Exact Mass408.14
IUPAC Name5-[[4-(azepan-1-ylsulfonyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=CNc2ccc(S(=O)(=O)N3CCCCCC3)cc2)C(=O)O1
InChIInChI=1S/C19H24N2O6S/c1-19(2)26-17(22)16(18(23)27-19)13-20-14-7-9-15(10-8-14)28(24,25)21-11-5-3-4-6-12-21/h7-10,13,20H,3-6,11-12H2,1-2H3
InChIKeyXKPCGIFRHDVGRF-UHFFFAOYSA-N
XLogP2.38
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(azepan-1-ylsulfonyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[[4-(azepan-1-ylsulfonyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 17138415) is 5-[[4-(azepan-1-ylsulfonyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[[4-(azepan-1-ylsulfonyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[[4-(azepan-1-ylsulfonyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(=CNc2ccc(S(=O)(=O)N3CCCCCC3)cc2)C(=O)O1.
What is the InChIKey of 5-[[4-(azepan-1-ylsulfonyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is XKPCGIFRHDVGRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O6S/c1-19(2)26-17(22)16(18(23)27-19)13-20-14-7-9-15(10-8-14)28(24,25)21-11-5-3-4-6-12-21/h7-10,13,20H,3-6,11-12H2,1-2H3.
What are the key properties of 5-[[4-(azepan-1-ylsulfonyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[[4-(azepan-1-ylsulfonyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 408.48 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(azepan-1-ylsulfonyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 17138415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).